Chemistry
About spectra information
| If you have: | Use... |
| Unknown spectra, and want to predict the compound from the spectra... |
The correlation charts list common vibrational frequencies, shifts, etc. associated with different functional groups. If your compound is organic, SDBS allows you to enter peaks and shifts. *Follow the instructions for entering your search.* |
| Spectra from a lab, and need to reference spectra from the literature... |
Basic sources for spectra are still the Aldrich libraries, and Sadtler handbooks, under Print - IR and Print - NMR sources, below. Search for your compound in these resources first. Otherwise, look for your compound in the Online sources, and work your way down to the print ones. |
| Unknown spectra, and suspect it corresponds to one of a few compounds... |
Basic sources for spectra are still the Aldrich libraries, and Sadtler handbooks, under Print - IR and Print - NMR sources, below. Search for your compound in these resources first. Otherwise, start with the Online sources, and work your way down to the print ones. |
| Questions about concepts of spectral analysis and want to improve your understanding... | Texts, Dictionaries and encyclopedias, General sources |
For the print sources below: Where a title does not specify spectra type, [o] denotes organic content; [i] denotes inorganic; [?] denotes mostly organic, with undetermined inorganic content; blanks denote both inorganic and organic spectra.
Online sources
- SDBS: Integrated Spectral Data Base System for Organic CompoundsIncludes IR, MS, NMR, Raman and ESR spectra. Notify database administrators if you plan to download >50 spectra and/or compound structure files in a day.
- NIST (National Institute of Standards and Technology, U.S.A) Chemistry WebBookAccess to data compiled and distributed by National Institute of Standards and Technology under the Standard Reference Data Program. This includes IR spectra for over 16,000 compounds, mass spectra for over 15,000 compounds, UV/Vis spectra for over 1600 compounds, electronic and vibrational spectra for over 4500 compounds, and various other data.
- NIST Atomic Spectroscopy DataIncludes:
- Atomic Spectra Database
- Handbook of basic atomic spectroscopic data
- PDF version (from J. Phys. Chem. Ref. Data, published online 28 Sept 2005)
- Open Spectral Database (OSDB)New (2015) repository for spectra.
Users may also upload UV/Vis, IR, MS, 1H NMR or 13C NMR spectrum in JCAMP-DX format . - SciFinderData for about 150,000 compounds. To view spectra, get the record for the compound by using the "Locate" function. Click on the microscope to get full information for the compound, then scroll down to the link, "Experimental Properties."
Instructions on Accessing SciFinder Scholar. - Reaxys (formerly CrossFire (Beilstein and Gmelin Handbooks online))Structure searchable database of chemical substances with references.
- NMRShiftDBAn open-source, open-access database of over 14,000 organic structures and their nmr spectra. Only create an account if you want to contribute data.
- Sigma-Aldrich SiteTo search for a compound, click on "Advanced Search". On the following page, search by "product name or number." Not all compounds available will have spectra supplied.
- ChemSpiderMostly CNMR and HNMR spectra. You will need the proper program to display the spectra. Click here for mobile site.
- ComSpec3DComputed Spectral Data 3D-Visualization. IR and Raman spectra and corresponding normal modes. Normal mode animation also available with the download of a VRML plug-in, Octaga (see "introduction" link for download info). To start ComSpec3D, click on "To start ComSpec3D please follow this link" on the ComSpec page.
- MassSpectator online calculator"...locates and calculates the area beneath peaks from mass spectra ..."
- Mass spectra of drugs and metabolitesA downloadable database in .zip format
- BMRB - Biological Magnetic Resonance Bank"...NMR spectroscopy on proteins, peptides, and nucleic acids" from U of Wisconsin
Includes 1H, 13C, 15N, 31P data - USGS Digital Spectral Library800+ UV/Near-IR spectra for minerals, mixtures, artificial liquids and volatiles and vegetation. Click on the link to the latest spectral library for data.
- Nucleic Acid Database"a repository of three-dimensional structural information about nucleic acids." Includes some NMR information about nucleic acids and proteins
Correlation charts
Used for interpretation of spectra.
- CRC handbook of fundamental spectroscopic correlation charts (book)
Includes UV-Vis, IR, NMR, MS. - Infrared Correlation Charts
Typical vibrational frequencies for functional groups. Search the Handbook of Chemistry and Physics for infrared correlation charts. - 13C NMR absorptions of major functional groups
A table listing the range of 13C chemical shifts δ in ppm relative to tetramethylsilane. Search the Handbook of Chemistry and Physics for absorptions of major functional groups. - Infrared and Raman characteristic group frequencies: tables and charts (book)
- Typical vibrational frequencies for inorganic species
Recommended by past CHEM 333 instructors.
Print - Multiple spectra
These are all available in the library. Click on the titles to see their call number and location.
- Handbook of infrared and raman spectra of inorganic compounds and organic salts (1997)A 4-volume set. V.1: all indexes, v.2: Raman spectra, v.3: IR spectra, and v.4: IR spectra for inorganic compounds. Look for the compound in the indexes, which are available in all volumes. This refers you to the volume, and then to the spectrum number. Both Raman and IR spectra may not be available for all compounds.
- Handbook of organic compounds: NIR, IR, Raman and UV-Vis spectra featuring polymers and surfactants (2001)3 volumes. Numerical, alphabetical and topical indexes are available in volume 1.
Print - Infrared spectra
- Aldrich library of FT-IR spectra, 2d.ed. (1997)A major reference work. Spectra for close to 18,500 compounds. The compounds are arranged by functionality, with increasing complexity within the functional group. Each volume has an alphabetical index; volume 3 contains the master index, as well as an index for molecular formulas, Aldrich catalog number and CAS registry number. Cross-references are provided to the Aldrich library of 13C and 1H FT NMR spectra (below.)
- Aldrich library of infrared spectra, 3rd. ed. (1981)Contains 12,000 spectra. Indices include molecular formula, alphabetical, and Aldrich catalog numbers.
[o] [some organometallic] - Infrared band handbookBands only (~27,000), no spectra.
[o] [some inorganic] - Infrared spectra and characteristic frequencies 700-300 cm-1: a collection of spectra, interpretation and bibliographyOver 1500 organic and inorganic compounds.
- Infrared spectra of minerals and related inorganic compounds (1975)Data are presented in text and table form.
Similar books - Tables of molecular vibrational frequencies #6, 7, 11, 17, 39#39 supersedes #6, part1; #11, part 2 and #17, part 3
[o] [some inorganic]
Print - MS
- CRC atlas of spectral data and physical constants for organic compounds, 2nd. ed. (1975)Call Number: QD291 .C18
- CRC handbook of mass spectra of drugs (1981)Call Number: RS189 .C18 1981
- CRC Handbook of mass spectra of environmental contaminants (1985)Call Number: TD193 .H58 1985 6 TFDL
- Index of Mass spectral data, listed by molecular weight and the six strongest peaks [1969]Call Number: QC453 .A44 1969 [HDL][?]
- Mass spectrometry of inorganic and organometallic compounds (1973)Call Number: QD95 .L56 1973 [HDL]Assists with interpretation
Print - Nuclear Magnetic Resonance spectra
- Aldrich library of 13C and 1H FT NMR spectra (1993)Call Number: QC462.85 .A44 1993 1TFDL-Reference[o] A major reference work. Spectra for almost 12,000 compounds. Compounds are arranged by functionality, with increasing complexity within the functional group. Each volume has an alphabetical index; volume 3 contains the master index, as well as an index for molecular formulas, Aldrich catalog number and CAS number. Cross-references are provided to the Aldrich library of FT-IR spectra (above.)
- Aldrich library of NMR spectra, 2nd. ed. (1983)Call Number: QD96 .N8 P68 1983[o] [some inorganic]
Contains spectra for 37,000 chemicals. Spectra are grouped to show electronegativity, ring size, inductive effects, etc. Cross-references are provided to the Aldrich library of infrared spectra (above.) Indices include molecular formula, alphabetical, and Aldrich catalog numbers. - Atlas of carbon-13 NMR data (1976 & 1979)Call Number: QC462 .C1 B73[o]
Three volumes of data from the literature. - C NMR data for organometallic compounds (1981)Call Number: QD411 .M355 1981The emphasis is on the carbon atoms directly attached to the metals. Data are presented as tables (as opposed to graphically.)
- Carbon-13 NMR spectra: a collection of assigned, coded and indexed spectra (1972)Call Number: QC462 .C4 J64 1972[o]
- Compilation of reported 77Se NMR chemical shifts : up to the year 1994 (1996)Call Number: QC464 .S45 K53 1996[?]
- NMR data tables for organic compounds [1967]Call Number: QD591 .B68 1967 V.1 [HDL]Proton NMR data on organic compounds plus 24 inorganic compounds. Covers the literature through 1962. Data are presented as text and tables.
- Nuclear magnetic resonance spectra and chemical structure : the spectral NMR parameters of compounds with analyzed spectra (v. 1, 1967)Call Number: QD591 .B77 1967 V.1[o]
- Sadtler handbook of proton NMR spectra (1978)Call Number: QC762 .S32 1978 [HDL][o]
Request both the volume and index
Print - Ultraviolet/Visible spectra
Absorption spectra in the ultraviolet and visible region (various years in the 1960s)Call Number: QC437 .L34 1961[o] [some inorganic] [Mo, U, W]- Atlas of protein spectra in the ultra-violet and visible regions (1972)Call Number: QC463 .P7 K56 1972ISBN: 0306651599Volume 1 and Volume 2 online via Knovel
- Handbook of ultraviolet and visible absorption spectra of organic compounds (1967)Call Number: QD291 .H55 1967
- Sadtler handbook of ultraviolet spectra (1979)Call Number: QC459 .S23 1979 1TFDL-ReferenceISBN: 0845600338[o]
- Ultraviolet and visible absorption spectra. Index for, (1930-54, 1955-59)Call Number: QC459 .U4 [HDL]
- UV atlas of organic compounds [1966]Call Number: QC459 .U85 1966 [HDL]
Print - Dictionaries & encyclopedias
- Dictionary of concepts in NMR (1989)Call Number: Request from HDL
- Dictionary of spectroscopy [1982]Call Number: QC450.3 .D46 1982 [HDL]
Print - Texts/Textbooks
These books will help you understand the concepts of spectral analysis, and apply them to interpretation. Some of these will have spectra in them as well.
- Characteristic frequencies of chemical groups in the infra-redCall Number: QD95 .F56 1963[o], [some inorganic]
- Handbook of spectroscopy [1974]Call Number: QD95 .H35 1974 [HDL]"Information on the major fields of spectroscopy ... NMR, IR Raman, UV (absorption and fluorescence), ECSA, X-ray (absorption, diffraction, fluorescence), mass spect, atomic absorption, flame photometry, emmission spectrography, flame spectroscopy ... mostly dedicated to providing a reference for the spectroscopic data available on the most important materials in the particular field."
Infrared and Raman characteristic group frequencies: tables and chartsCall Number: QC457 .S62 2001 and QC457 .S69 2001 [TFDL]ISBN: 0471852988
Infrared and Raman spectra of inorganic and coordination compoundsCall Number: QD96 .I5 N33 1997 and QC457 .N34ISBN: 0471010669EXTREMELY popular. We have several editions, the latest (6th ed., 2009) is available online
Introduction to spectroscopy: a guide for students of organic chemistryCall Number: QD272 .S6 P38 [TFDL; 1979 edition also at HDL]ISBN: 0030319617Publication Date: 1979 and 2001
Mass spectral correlationsCall Number: HDL and online (1693)ISBN: 084120702XPublication Date: 1963 and 1982
Spectrometric identification of organic compoundsCall Number: HDL and QD272 .S6 S55 [TFDL]ISBN: 0471393622Several editions available of this "enduring text." Click on the title to see what's available and where.
Structure determination of organic compounds: tables of spectral dataCall Number: QC462.85 .T3313 2000 [TFDL] and online (2009)ISBN: 3540678158Publication Date: 2000, 2009Click the title to access print or electronic versions.
Representative reference data for 13C NMR, 1H NMR, IR, MS and UV/Vis spectra. Contains tables of the "most relevant spectral characteristics of structural elements." "...intended as a short textbook and a hands-on guide for interpreting experimental spectral data and elucidating the chemical structure of the respective compound behind it."
General sources
Various Web sites or other resources with general information on spectra.
- KnowItAll Academic Edition from BioRadFree software that allows structure drawing, IR & Raman spectra interpretation, processing of spectral data, access to the Sadtler Handbook of Infrared Spectroscopy.
- SIRCh Analytical Chemistry (Constitutional Chemistry) siteIndiana U's Selected Internet Resources for Chemistry Analytical Chemistry page. Links to online spectra sources, incl. i-mass.com (general info, MS reference material), LaSurface AES/XPS Database (X Ray photoemission & auger spectrometries), FTNMR spectra in NUTS™ format, the FTNMR FID (Free Induction Delay) Archive, the NMR Information Server at the U of Florida (a WWW NMR Spectrometer designed for real-time acquistion of NMR signals using a Web browser), and SUGABASE (NMR-carbohydrates.)
- SpectroscopyNowLists web sites and news covering atomic, IR, UV, X-ray, MRI, NMR, Raman, mass spectroscopy, chemometrics & informatics, and proteomics.
- The Basics of NMRIntroductory site about magnetic resonance of interest to scientists.
- Mass spectrometry tutorial - University of ArizonaIntroduction to instrumentation and interpretation.
- Encyclopedia of analytical scienceCovers many spectrometry techniques. Many of the entries give overviews and instrumentation information, as well as application of different techniques, e.g. NMR in forensics or pharmaceuticals.
- Handbook of basic tables for chemical analysisA book for the practitioner. Data is presented in tabular form. Techniques include GC, HPLC, TLC, supercritical fluid extraction & chromatography, electrophoresis, electroanalytical methods, UV spectrophotometry, IR, NMR, MS, atomic absorption spectrometry, and qualitative tests.
Print - Reviews
These books refer to other articles with spectra information. Take the reference from the book and search the catalogue to see if the library has the journal or book mentioned. Use these as a last resort.
- Annual reports on NMR spectroscopyCall Number: QC762 .A1 A54v. 1-56, incomplete coverage; v. 1-2 under "Annual review of NMR spectroscopy"
- Index of vibrational spectra of inorganic and organometallic compounds (1972)Index refers to spectra in published literature.
- Infrared absorption spectra: index for 1945-1957 and 1958-1962Index refers to spectra in published literature.
[?] - Nuclear magnetic resonance and electron spin resonance spectra: index for 1958-1963Call Number: QC454 .H45 1965Index refers to spectra in published literature
Organic electronic spectral data (1946-1980)Call Number: QC437 .O73 [HDL]ISBN: 9780471515050Yearly data from the literature
